GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF156_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456515 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.730086 |
| F2 | C18 | 1.337830 |
| F3 | C18 | 1.338082 |
| F4 | C18 | 1.331826 |
| O5 | C15 | 1.344988 |
| O5 | C17 | 1.421802 |
| O6 | C15 | 1.205016 |
| O7 | C26 | 1.375207 |
| O7 | C23 | 1.367496 |
| N8 | C20 | 1.150121 |
| C9 | C11 | 1.514327 |
| C9 | C13 | 1.509001 |
| C9 | C12 | 1.507617 |
| C9 | C10 | 1.503779 |
| C10 | C14 | 1.463475 |
| C10 | C11 | 1.524809 |
| C10 | H32 | 1.083341 |
| C11 | C15 | 1.471964 |
| C11 | H33 | 1.083236 |
| C12 | H36 | 1.086631 |
| C12 | H34 | 1.090701 |
| C12 | H35 | 1.090966 |
| C13 | H37 | 1.091164 |
| C13 | H38 | 1.089989 |
| C13 | H39 | 1.090963 |
| C14 | H40 | 1.080515 |
| C14 | C16 | 1.328764 |
| C16 | C18 | 1.495253 |
| C17 | C19 | 1.510545 |
| C17 | H41 | 1.094857 |
| C17 | C20 | 1.463559 |
| C19 | C21 | 1.389893 |
| C19 | C22 | 1.386323 |
| C21 | C23 | 1.387402 |
| C21 | H42 | 1.083937 |
| C22 | H43 | 1.082220 |
| C22 | C24 | 1.387635 |
| C23 | C25 | 1.389692 |
| C24 | H44 | 1.081542 |
| C24 | C25 | 1.384682 |
| C25 | H45 | 1.082439 |
| C26 | C28 | 1.386502 |
| C26 | C27 | 1.389195 |
| C27 | C29 | 1.387223 |
| C27 | H46 | 1.082836 |
| C28 | C30 | 1.388299 |
| C28 | H47 | 1.082464 |
| C29 | C31 | 1.389088 |
| C29 | H48 | 1.081898 |
| C30 | C31 | 1.387563 |
| C30 | H49 | 1.082021 |
| C31 | H50 | 1.081671 |
Solvation input
| CPCM Dielectric | -0.03662133Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17336146 | Eh |
| Nuclear Repulsion | 3125.54510108 | Eh |
| Electronic Energy | -5053.71846253 | Eh |
| One Electron Energy | -8858.11669333 | Eh |
| Two Electron Energy | 3804.39823080 | Eh |
| Potential Energy | -3849.77161226 | Eh |
| Kinetic Energy | 1921.59825081 | Eh |
| Virial Ratio | 2.00342169 | |
| Dispersion correction | -0.025113789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.75990 | -11.05597 | -0.29607 |
| y | -37.88500 | 37.53992 | -0.34508 |
| z | 37.93342 | -36.12046 | 1.81296 |
| μ [Debye] | 4.75089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17336146 | Eh |
| Final Single Point Energy | -1928.19847525 | |
| CPCM Dielectric | -0.03662133 | Eh |
| Nuclear Repulsion | 3125.54510108 | Eh |
| Dispersion correction | -0.025113789 | Eh |
Report data
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